1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide

C20H28N6O3S — CID 46391177

IUPAC1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2nc3ncn(CC(=O)NC4CCCCC4)c(=O)c3s2)C1
InChIInChI=1S/C20H28N6O3S/c1-21-18(28)13-6-5-9-25(10-13)20-24-17-16(30-20)19(29)26(12-22-17)11-15(27)23-14-7-3-2-4-8-14/h12-14H,2-11H2,1H3,(H,21,28)(H,23,27)
InChIKeyYDMLXKIPFOLVTO-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.26
Rot. Bonds5

About 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide

1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 46391177) has the molecular formula C20H28N6O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
PubChem CID46391177
Molecular FormulaC20H28N6O3S
Molecular Weight432.55 g/mol
Exact Mass432.19
IUPAC Name1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2nc3ncn(CC(=O)NC4CCCCC4)c(=O)c3s2)C1
InChIInChI=1S/C20H28N6O3S/c1-21-18(28)13-6-5-9-25(10-13)20-24-17-16(30-20)19(29)26(12-22-17)11-15(27)23-14-7-3-2-4-8-14/h12-14H,2-11H2,1H3,(H,21,28)(H,23,27)
InChIKeyYDMLXKIPFOLVTO-UHFFFAOYSA-N
XLogP1.26
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide (CID 46391177) is 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(c2nc3ncn(CC(=O)NC4CCCCC4)c(=O)c3s2)C1.
What is the InChIKey of 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is YDMLXKIPFOLVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3S/c1-21-18(28)13-6-5-9-25(10-13)20-24-17-16(30-20)19(29)26(12-22-17)11-15(27)23-14-7-3-2-4-8-14/h12-14H,2-11H2,1H3,(H,21,28)(H,23,27).
What are the key properties of 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 46391177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).